N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide

C14H16N4OS — CID 102801548

IUPACN-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H16N4OS/c1-9-12(8-18(2)17-9)14(19)16-7-10-3-5-11(6-4-10)13(15)20/h3-6,8H,7H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyIESMKGOEXJKQQM-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.29
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide

N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 102801548) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID102801548
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H16N4OS/c1-9-12(8-18(2)17-9)14(19)16-7-10-3-5-11(6-4-10)13(15)20/h3-6,8H,7H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyIESMKGOEXJKQQM-UHFFFAOYSA-N
XLogP1.29
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamothioylphenyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 102801557
N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide
CID 103511000
4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
CID 62310631
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801518
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 63611673
N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126547
N-[(1-ethylpyrazol-4-yl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474824
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801076
3-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 107231636
N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810942

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide (CID 102801548) is N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is IESMKGOEXJKQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-12(8-18(2)17-9)14(19)16-7-10-3-5-11(6-4-10)13(15)20/h3-6,8H,7H2,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 102801548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).